Navigation

HEAS Data Platform · Materials Science Database

Be(AlAu3)2

Alexandria ALEX

Alex-ID: agm005667793 · Space group: C2/m (#12)

Basic Information

Formula
Be(AlAu3)2
Alex-ID
agm005667793
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.63
ų
Cell a
4.3949
Å
Cell b
6.2114
Å
Cell c
6.6505
Å
α angle
72.31
°
β angle
70.71
°
γ angle
69.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(AlAu3)2
Be
1.00 · 11.1%
Al
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2034
eV/atom
Corrected total energy
-32.7124
eV
Raw total energy
-32.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
2.9204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_671_spg12

Decomposition

Al3Au8 Be3Au5 AlAu2

Computed at

2023-07-06 11:37:10.595434

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667793).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005667793
data_agm005667793
_cell_length_a     4.39490
_cell_length_b     6.21138
_cell_length_c     6.65047
_cell_angle_alpha  72.30947
_cell_angle_beta   70.70572
_cell_angle_gamma  69.28145
_cell_volume       156.63272
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.12500 0.73154 0.01846 1.00000
  Al2 Al 0.87500 0.26846 0.98154 1.00000
  Au1 Au 0.13976 0.06488 0.65560 1.00000
  Au2 Au 0.26069 0.27294 0.20567 1.00000
  Au3 Au 0.73931 0.72706 0.79433 1.00000
  Au4 Au 0.44257 0.39213 0.72272 1.00000
  Au5 Au 0.55743 0.60787 0.27728 1.00000
  Au6 Au 0.86024 0.93512 0.34440 1.00000
Get direct link